2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C18H18N4OS2 — CID 1034361

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H18N4OS2/c1-4-22-17(23)15-10(2)11(3)25-16(15)21-18(22)24-9-14-19-12-7-5-6-8-13(12)20-14/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyKNQLCJNWGVNUHI-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.26
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1034361) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID1034361
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H18N4OS2/c1-4-22-17(23)15-10(2)11(3)25-16(15)21-18(22)24-9-14-19-12-7-5-6-8-13(12)20-14/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyKNQLCJNWGVNUHI-UHFFFAOYSA-N
XLogP4.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-6-(6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl)-4H,5H-thieno(3,2-b)pyridin-5-one
CID 137297825
N-[4-[6-(thiophene-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]thiophene-2-carboxamide
CID 1160447
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 25190510
6-fluoro-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 137348704
6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 137348705
2-(4,4,6,6-Tetramethyl-5,6-dihydro-4H-thieno[3,4-c]pyrrol-3-yl)-1H-benzimidazole-4-carboxylic Acid Amide
CID 11739323
5-(azetidin-1-ylcarbonyl)-3-methyl-6-{[2-(methylamino)-1H-1,3-benzodiazol-1-yl]methyl}-1-(2-methylpropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 16102867
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]thiophene-3-carboxamide
CID 25190511
2-Aminobenzimidazole with trans-stilbene, 8b
CID 25190545
2-Aminobenzimidazole with trans-stilbene, 9c
CID 25190566
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 1432270
2-amino-1-pentyl-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1864686

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 1034361) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCn1c(SCc2nc3ccccc3[nH]2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KNQLCJNWGVNUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-4-22-17(23)15-10(2)11(3)25-16(15)21-18(22)24-9-14-19-12-7-5-6-8-13(12)20-14/h5-8H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 370.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1034361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).